(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanedioic acid

C10H18N2O5 — CID 7009623

IUPAC(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanedioic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C10H18N2O5/c1-5(2)8(11)9(15)12-6(10(16)17)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1
InChIKeyUPJONISHZRADBH-XPUUQOCRSA-N
MW246.26 g/mol
LogP-0.60
Rot. Bonds7

About (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanedioic acid (PubChem CID 7009623) has the molecular formula C10H18N2O5 and a molecular weight of 246.26 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanedioic acid
PubChem CID7009623
Molecular FormulaC10H18N2O5
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Name(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanedioic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C10H18N2O5/c1-5(2)8(11)9(15)12-6(10(16)17)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1
InChIKeyUPJONISHZRADBH-XPUUQOCRSA-N
XLogP-0.60
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanedioic acid (CID 7009623) is (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanedioic acid is CC(C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanedioic acid?
The InChIKey is UPJONISHZRADBH-XPUUQOCRSA-N. The full InChI is InChI=1S/C10H18N2O5/c1-5(2)8(11)9(15)12-6(10(16)17)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanedioic acid has a molecular weight of 246.26 g/mol, XLogP of -0.60, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 7009623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).